2-(cycloheptylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C18H19FN4O — CID 135434859

IUPAC2-(cycloheptylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)nc(NC2CCCCCC2)[nH]c1=O
InChIInChI=1S/C18H19FN4O/c19-13-9-7-12(8-10-13)16-15(11-20)17(24)23-18(22-16)21-14-5-3-1-2-4-6-14/h7-10,14H,1-6H2,(H2,21,22,23,24)
InChIKeyJSRGLKBFIHPCNU-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.58
Rot. Bonds3

About 2-(cycloheptylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-(cycloheptylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135434859) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-(cycloheptylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(cycloheptylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135434859
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name2-(cycloheptylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)nc(NC2CCCCCC2)[nH]c1=O
InChIInChI=1S/C18H19FN4O/c19-13-9-7-12(8-10-13)16-15(11-20)17(24)23-18(22-16)21-14-5-3-1-2-4-6-14/h7-10,14H,1-6H2,(H2,21,22,23,24)
InChIKeyJSRGLKBFIHPCNU-UHFFFAOYSA-N
XLogP3.58
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cycloheptylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(cycloheptylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135434859) is 2-(cycloheptylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(cycloheptylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(cycloheptylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccc(F)cc2)nc(NC2CCCCCC2)[nH]c1=O.
What is the InChIKey of 2-(cycloheptylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is JSRGLKBFIHPCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O/c19-13-9-7-12(8-10-13)16-15(11-20)17(24)23-18(22-16)21-14-5-3-1-2-4-6-14/h7-10,14H,1-6H2,(H2,21,22,23,24).
What are the key properties of 2-(cycloheptylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(cycloheptylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 326.38 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloheptylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).